2-[4-[(2-butyl-4,5-dichloro-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile

C22H23Cl2N3 — CID 70398254

IUPAC2-[4-[(2-butyl-4,5-dichloro-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile
SMILESCCCCC1(C)NC(Cl)=C(Cl)N1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H23Cl2N3/c1-3-4-13-22(2)26-20(23)21(24)27(22)15-16-9-11-17(12-10-16)19-8-6-5-7-18(19)14-25/h5-12,26H,3-4,13,15H2,1-2H3
InChIKeyMMBUUNLLUADFHT-UHFFFAOYSA-N
MW400.35 g/mol
LogP6.14
Rot. Bonds6

About 2-[4-[(2-butyl-4,5-dichloro-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile

2-[4-[(2-butyl-4,5-dichloro-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile (PubChem CID 70398254) has the molecular formula C22H23Cl2N3 and a molecular weight of 400.35 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4,5-dichloro-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2-butyl-4,5-dichloro-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile
PubChem CID70398254
Molecular FormulaC22H23Cl2N3
Molecular Weight400.35 g/mol
Exact Mass399.13
IUPAC Name2-[4-[(2-butyl-4,5-dichloro-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile
SMILESCCCCC1(C)NC(Cl)=C(Cl)N1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C22H23Cl2N3/c1-3-4-13-22(2)26-20(23)21(24)27(22)15-16-9-11-17(12-10-16)19-8-6-5-7-18(19)14-25/h5-12,26H,3-4,13,15H2,1-2H3
InChIKeyMMBUUNLLUADFHT-UHFFFAOYSA-N
XLogP6.14
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.35
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4,5-dichloro-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(2-butyl-4,5-dichloro-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile (CID 70398254) is 2-[4-[(2-butyl-4,5-dichloro-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(2-butyl-4,5-dichloro-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(2-butyl-4,5-dichloro-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile is CCCCC1(C)NC(Cl)=C(Cl)N1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(2-butyl-4,5-dichloro-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile?
The InChIKey is MMBUUNLLUADFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3/c1-3-4-13-22(2)26-20(23)21(24)27(22)15-16-9-11-17(12-10-16)19-8-6-5-7-18(19)14-25/h5-12,26H,3-4,13,15H2,1-2H3.
What are the key properties of 2-[4-[(2-butyl-4,5-dichloro-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile?
2-[4-[(2-butyl-4,5-dichloro-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile has a molecular weight of 400.35 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4,5-dichloro-2-methyl-1H-imidazol-3-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 70398254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).